N-[(2R,3R,4R,5S,6R)-2-[3-(2-chlorophenyl)-4-cyclopropyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 224854
• 分子式: C19H23ClN4O5S
• 平均质量: 454.92772
• 单一同位素质量: 454.10776854
• SMILES: n1(c(=S)n(c(n1)c1c(Cl)cccc1)C1CC1)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)NC(=O)C)n1nc(n(c1=S)C1CC1)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN4O5S/c1-9(26)21-14-16(28)15(27)13(8-25)29-18(14)24-19(30)23(10-6-7-10)17(22-24)11-4-2-3-5-12(11)20/h2-5,10,13-16,18,25,27-28H,6-8H2,1H3,(H,21,26)/t13-,14-,15-,16-,18-/m1/s1
• InChIKey: PCDJBEMWGNRLJW-XSDHEKCYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-2-[3-(2-chlorophenyl)-4-cyclopropyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4R,5S,6R)-2-[3-(2-chlorophenyl)-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

登记号

• PubChem SID: 164280764
• PubChem CID: 22696255

理论计算性质

• Acid pKa: 12.031495
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.99914926
• LogD (pH = 7.4): 0.99914044
• Log P: 0.9991496
• 摩尔折射率: 112.3998 cm^3
• 极化性: 44.276054 Å^3
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds